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CAS Number: 33746-69-9
SMILES : C=C(CC=CC)C(C)C
CHEM :
MOL FOR: C9 H16
MOL WT : 124.23
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 4.39
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 128.14 (Adapted Stein & Brown method)
Melting Pt (deg C): -78.31 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 13.3 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.77E+003 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.984
log Kow used: 4.39 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 55.131 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.50E-001 atm-m3/mole (5.57E+004 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 4.362E-001 atm-m3/mole (4.420E+004 Pa-m3/mole)
VP: 13.3 mm Hg (source: MPBPVP)
WS: 4.98 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.39 (KowWin est)
Log Kaw used: 1.352 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.038
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7968
Biowin2 (Non-Linear Model) : 0.9564
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2230 (weeks )
Biowin4 (Primary Survey Model) : 3.9376 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3673
Biowin6 (MITI Non-Linear Model): 0.3639
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1543
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.5300
BioHC Half-Life (days) : 3.3881
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.65E+003 Pa (12.4 mm Hg)
Log Koa (Koawin est ): 3.038
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.81E-009
Octanol/air (Koa) model: 2.68E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.55E-008
Mackay model : 1.45E-007
Octanol/air (Koa) model: 2.14E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 111.1446 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 118.7446 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.155 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.081 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 14.200000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 21.200001 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.937 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.297 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1.05E-007 (Junge-Pankow, Mackay avg)
2.14E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 601.5 L/kg (MCI method)
Log Koc: 2.779 (MCI method)
Koc : 6452 L/kg (Kow method)
Log Koc: 3.810 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.565 (BCF = 367.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4922 days (HL = 3.106 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.932 (BCF = 855)
Log BAF Arnot-Gobas method (upper trophic) = 2.937 (BAF = 865.1)
log Kow used: 4.39 (estimated)
Volatilization from Water:
Henry LC: 0.55 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.139 hours
Half-Life from Model Lake : 105.9 hours (4.412 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 99.64 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 29.77 percent
Total to Air: 69.78 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.83 1.05 1000
Water 91.8 360 1000
Soil 4.24 720 1000
Sediment 2.1 3.24e+003 0
Persistence Time: 66.9 hr